Structure of PDB 6s74 Chain B Binding Site BS01

Receptor Information
>6s74 Chain B (length=342) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVFSERTEESSAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFK
DKIVLDVGCGSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDR
IVVIPGKVEEVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGN
MFPTIGDVHLAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEY
FRQPVVDTFDIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLV
HGLAFWFDVAFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTL
SGTCLLIANKRQSYDISIVAQVDQTGSKSSNLLDLKNPFFRY
Ligand information
Ligand IDKY8
InChIInChI=1S/C20H30N10O3/c21-4-1-8-29(9-3-7-25-20-23-5-2-6-24-20)10-13-15(31)16(32)19(33-13)30-12-28-14-17(22)26-11-27-18(14)30/h2,5-6,11-13,15-16,19,31-32H,1,3-4,7-10,21H2,(H2,22,26,27)(H,23,24,25)/t13-,15-,16-,19-/m1/s1
InChIKeyWJNNCQSJBOESHI-NVQRDWNXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cnc(nc1)NCCCN(CCCN)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
CACTVS 3.385NCCCN(CCCNc1ncccn1)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
CACTVS 3.385NCCCN(CCCNc1ncccn1)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
OpenEye OEToolkits 2.0.7c1cnc(nc1)NCCCN(CCCN)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
FormulaC20 H30 N10 O3
Name(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-azanylpropyl-[3-(pyrimidin-2-ylamino)propyl]amino]methyl]oxolane-3,4-diol
ChEMBL
DrugBank
ZINC
PDB chain6s74 Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6s74 Structural and biochemical evaluation of bisubstrate inhibitors of protein arginine N-methyltransferases PRMT1 and CARM1 (PRMT4).
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y149 F150 Y153 R168 G192 C193 I197 L198 E214 A215 K241 E257 M259 M268
Binding residue
(residue number reindexed from 1)		Y15 F16 Y19 R34 G58 C59 I63 L64 E80 A81 K107 E123 M125 M134
Annotation score2
Binding affinityMOAD: Kd=2.3uM
Enzymatic activity
Enzyme Commision number 2.1.1.319: type I protein arginine methyltransferase.
Gene Ontology
Molecular Function
GO:0016274 protein-arginine N-methyltransferase activity
Biological Process
GO:0018216 peptidyl-arginine methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6s74, PDBe:6s74, PDBj:6s74
PDBsum6s74
PubMed32011657
UniProtQ86X55|CARM1_HUMAN Histone-arginine methyltransferase CARM1 (Gene Name=CARM1)

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